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CHEMISTRY
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4 Drugs in Development

4 Drugs in Development

Synopsis

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Chemistry

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Also known as: Nezulcitinib [inn], Nezulcitinib [usan], Thrx-136377, Cxa4i8ah6a, Td-0903, 2412496-23-0

Molecular Formula

C₃₀H₃₇N₇O₂

Molecular Weight

527.7 g/mol

InChI Key

VQIIUJSNIKEMCK-MHZLTWQESA-N

FDA UNII

CXA4I8AH6A

Nezulcitinib is a lung-selective inhibitor of the Janus associated-kinases (JAKs), with potential immunomodulatory and anti-inflammatory activities. Upon administration via nebulized inhalation, nezulcitinib inhibits the activity of the JAKs, thereby disrupting cytokine-induced activation of JAK-STAT signaling pathways in the airways. This may inhibit the release of pro-inflammatory cytokines and chemokines, reducing inflammatory responses and preventing inflammation-induced damage. The Janus kinase family of non-receptor tyrosine kinases, which includes tyrosine-protein kinase JAK1 (Janus kinase 1; JAK1), tyrosine-protein kinase JAK2 (Janus kinase 2; JAK2), tyrosine-protein kinase JAK3 (Janus kinase 3; JAK3) and non-receptor tyrosine-protein kinase TYK2 (tyrosine kinase 2), plays a key role in cytokine signaling.

1 2D Structure

Nezulcitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(dimethylamino)azetidin-1-yl]-[(6S)-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone

2.1.2 InChI

InChI=1S/C30H37N7O2/c1-6-18-11-21(38)8-10-22(18)19-7-9-23-24(12-19)33-34-28(23)29-31-25-13-27(37(17(2)3)16-26(25)32-29)30(39)36-14-20(15-36)35(4)5/h7-12,17,20,27,38H,6,13-16H2,1-5H3,(H,31,32)(H,33,34)/t27-/m0/s1

2.1.3 InChI Key

VQIIUJSNIKEMCK-MHZLTWQESA-N

2.1.4 Canonical SMILES

CCC1=C(C=CC(=C1)O)C2=CC3=C(C=C2)C(=NN3)C4=NC5=C(N4)CN(C(C5)C(=O)N6CC(C6)N(C)C)C(C)C

2.1.5 Isomeric SMILES

CCC1=C(C=CC(=C1)O)C2=CC3=C(C=C2)C(=NN3)C4=NC5=C(N4)CN([C@@H](C5)C(=O)N6CC(C6)N(C)C)C(C)C

2.2 Other Identifiers

2.2.1 UNII

CXA4I8AH6A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (s)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-5-isopropyl-4,5,6,7-tetrahydro-3h-imidazo(4,5-c)pyridin-6-yl)methanone

2. Methanone, (3-(dimethylamino)-1-azetidinyl)((6s)-2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-3h-imidazo(4,5-c)pyridin-6-yl)-, Hydrate (1:1)

3. Nezulcitinib Monohydrate

4. Td-0903

5. Td-0903 Monohydrate

6. Thrx-136377

7. Thrx-136377 Monohydrate

2.3.2 Depositor-Supplied Synonyms

1. Nezulcitinib [inn]

2. Nezulcitinib [usan]

3. Thrx-136377

4. Cxa4i8ah6a

5. Td-0903

6. 2412496-23-0

7. (s)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-5-isopropyl-4,5,6,7-tetrahydro-3h-imidazo(4,5-c)pyridin-6-yl)methanone

8. [3-(dimethylamino)azetidin-1-yl]-[(6s)-2-[6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl]-5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone

9. Unii-cxa4i8ah6a

10. Nezulcitinib [who-dd]

11. Chembl4802163

12. Schembl21772319

13. Gtpl11304

14. Who 11732

15. Example 1 [wo2020051105a1]

16. Hy-132849

17. Cs-0204160

18. (3-(dimethylamino)azetidin-1-yl)((6s)-2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-5-(propan-2-yl)-4,5,6,7-tetrahydro-1h-imidazo(4,5-c)pyridin-6-yl)methanone

19. Methanone, (3-(dimethylamino)-1-azetidinyl)((6s)-2-(6-(2-ethyl-4-hydroxyphenyl)-1h-indazol-3-yl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-3h-imidazo(4,5-c)pyridin-6-yl)-

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₇N₇O₂
Molecular Weight	527.7 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	527.30087345 g/mol
Monoisotopic Mass	527.30087345 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	866
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1